6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine

C13H13ClN4O3 — CID 80991124

IUPAC6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-3-11-16-12(15)7(2)13(17-11)21-10-6-8(14)4-5-9(10)18(19)20/h4-6H,3H2,1-2H3,(H2,15,16,17)
InChIKeyRYXCDKPLXPCVKA-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.28
Rot. Bonds4

About 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine

6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine (PubChem CID 80991124) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
PubChem CID80991124
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
SMILESCCc1nc(N)c(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H13ClN4O3/c1-3-11-16-12(15)7(2)13(17-11)21-10-6-8(14)4-5-9(10)18(19)20/h4-6H,3H2,1-2H3,(H2,15,16,17)
InChIKeyRYXCDKPLXPCVKA-UHFFFAOYSA-N
XLogP3.28
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-methyl-6-(3-methyl-4-nitrophenoxy)pyrimidin-4-amine
CID 80989485
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
[6-(5-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-yl]hydrazine
CID 80938296
4-chloro-2-ethyl-5-methyl-6-(4-methyl-2-nitrophenoxy)pyrimidine
CID 80974397
6-(4-chloro-2-nitrophenoxy)-2-ethylpyrimidin-4-amine
CID 80941048
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
4-chloro-6-(2,5-dichlorophenoxy)-2-ethyl-5-methylpyrimidine
CID 80974212
5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880713
6-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-4-amine
CID 80873099
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
2-ethyl-6-(2-methoxy-4-methylphenoxy)-5-methylpyrimidin-4-amine
CID 80989583

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine?
The IUPAC name of 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine (CID 80991124) is 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine is CCc1nc(N)c(C)c(Oc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine?
The InChIKey is RYXCDKPLXPCVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-3-11-16-12(15)7(2)13(17-11)21-10-6-8(14)4-5-9(10)18(19)20/h4-6H,3H2,1-2H3,(H2,15,16,17).
What are the key properties of 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine?
6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine has a molecular weight of 308.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine is sourced from PubChem (CID 80991124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).